Structure of PDB 4rur Chain L Binding Site BS01

Receptor Information
>4rur Chain L (length=222) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNI
VMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGK
RFFPYYVHTIIAGLDEDGKGAVYSFDPVGSYEREQCRAGGAAASLIMPFL
DNQVNFKNQYEPGTNGKVKKPLKYLSVEEVIKLVRDSFTSATERHIQVGD
GLEILIVTKDGVRKEFYELKRD
Ligand information
Ligand ID3WE
InChIInChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1
InChIKeySTFYSQROIBDKFP-DZGCQCFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4)Br
CACTVS 3.385Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45CCCN5C(=O)c13
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@@H]2[C@@]3(N1)CCCN3C(=O)c4n2c5ccccc5c4Br
CACTVS 3.385Brc1c2ccccc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13
ACDLabs 12.01Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5
FormulaC15 H14 Br N5 O
Name(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one
ChEMBL
DrugBank
ZINCZINC000263621059
PDB chain4rur Chain L Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rur Indolo-Phakellins as beta 5-Specific Noncovalent Proteasome Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H108 S124 S130 Y131 E134 R137
Binding residue
(residue number reindexed from 1)		H108 S124 S130 Y131 E134 R137
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.25.1: proteasome endopeptidase complex.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0005515 protein binding
Biological Process
GO:0010499 proteasomal ubiquitin-independent protein catabolic process
GO:0043161 proteasome-mediated ubiquitin-dependent protein catabolic process
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0000502 proteasome complex
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005839 proteasome core complex
GO:0019774 proteasome core complex, beta-subunit complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4rur, PDBe:4rur, PDBj:4rur
PDBsum4rur
PubMed25581903
UniProtP23724|PSB6_YEAST Proteasome subunit beta type-6 (Gene Name=PRE7)

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